REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dus_1_A DATA FIRST_RESID 4 DATA SEQUENCE FSEKPTTKSD VKIVEDILRG KKLKFKTDSG VFSYGKVDKG TKILVENVVV DATA SEQUENCE DKDDDILDLG CGYGVIGIAL ADEVKSTTXA DINRRAIKLA KENIKLNNLD DATA SEQUENCE NYDIRVVHSD LYENVKDRKY NKIITNPPIR AGKEVLHRII EEGKELLKDN DATA SEQUENCE GEIWVVIQTK QGAKSLAKYX KDVFGNVETV TIKGGYRVLK SKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.813 175.800 0.021 0.000 0.967 4 F CA 0.000 58.011 58.000 0.019 0.000 1.383 4 F CB 0.000 39.008 39.000 0.013 0.000 1.145 5 S N -0.251 115.588 115.700 0.231 0.000 2.578 5 S HA 0.800 5.268 4.470 -0.003 0.000 0.301 5 S C -1.127 173.609 174.600 0.227 0.000 1.091 5 S CA -0.379 57.892 58.200 0.119 0.000 1.032 5 S CB 2.282 65.527 63.200 0.076 0.000 1.064 5 S HN 1.096 nan 8.310 nan 0.000 0.508 6 E N 0.534 120.817 120.200 0.137 0.000 2.366 6 E HA 0.348 4.697 4.350 -0.003 0.000 0.278 6 E C -1.725 174.916 176.600 0.069 0.000 0.923 6 E CA -0.828 55.659 56.400 0.145 0.000 0.761 6 E CB 1.498 31.334 29.700 0.226 0.000 1.231 6 E HN 0.629 nan 8.360 nan 0.000 0.443 7 K N 4.524 124.956 120.400 0.054 0.000 2.299 7 K HA 0.315 4.633 4.320 -0.003 0.000 0.268 7 K C -2.012 174.604 176.600 0.028 0.000 1.075 7 K CA -1.677 54.628 56.287 0.030 0.000 0.936 7 K CB 1.099 33.612 32.500 0.022 0.000 1.228 7 K HN 0.474 nan 8.250 nan 0.000 0.454 8 P HA -0.085 nan 4.420 nan 0.000 0.269 8 P C 0.608 177.915 177.300 0.012 0.000 1.211 8 P CA 0.208 63.318 63.100 0.017 0.000 0.781 8 P CB 0.782 32.487 31.700 0.008 0.000 0.877 9 T N -3.179 111.381 114.554 0.011 0.000 2.990 9 T HA 0.030 4.378 4.350 -0.003 0.000 0.249 9 T C 0.926 175.627 174.700 0.002 0.000 1.039 9 T CA 0.445 62.549 62.100 0.007 0.000 1.036 9 T CB -0.536 68.337 68.868 0.008 0.000 0.994 9 T HN 0.532 nan 8.240 nan 0.000 0.489 10 T N 2.228 116.782 114.554 0.000 0.000 2.940 10 T HA 0.235 4.584 4.350 -0.003 0.000 0.309 10 T C 0.063 174.757 174.700 -0.010 0.000 1.056 10 T CA -0.229 61.867 62.100 -0.006 0.000 1.137 10 T CB 0.234 69.097 68.868 -0.008 0.000 0.976 10 T HN 0.382 nan 8.240 nan 0.000 0.547 11 K N 2.478 122.870 120.400 -0.012 0.000 2.120 11 K HA 0.433 4.752 4.320 -0.003 0.000 0.245 11 K C -0.112 176.472 176.600 -0.027 0.000 1.024 11 K CA -0.586 55.692 56.287 -0.015 0.000 0.906 11 K CB 0.679 33.171 32.500 -0.013 0.000 1.051 11 K HN 0.484 nan 8.250 nan 0.000 0.491 12 S N 0.623 116.305 115.700 -0.030 0.000 2.536 12 S HA 0.230 4.698 4.470 -0.003 0.000 0.298 12 S C -1.227 173.339 174.600 -0.057 0.000 1.083 12 S CA -0.961 57.209 58.200 -0.051 0.000 0.995 12 S CB 1.277 64.453 63.200 -0.040 0.000 1.058 12 S HN 0.401 nan 8.310 nan 0.000 0.488 13 D N 1.853 122.185 120.400 -0.114 0.000 2.264 13 D HA 0.392 5.031 4.640 -0.003 0.000 0.250 13 D C -0.682 175.603 176.300 -0.025 0.000 1.113 13 D CA -0.035 53.912 54.000 -0.088 0.000 0.871 13 D CB 1.606 42.288 40.800 -0.195 0.000 1.167 13 D HN 0.110 nan 8.370 nan 0.000 0.447 14 V N 2.859 122.831 119.914 0.096 0.000 2.604 14 V HA 0.378 4.496 4.120 -0.003 0.000 0.305 14 V C -0.032 176.175 176.094 0.188 0.000 1.043 14 V CA -0.699 61.691 62.300 0.148 0.000 0.888 14 V CB 2.310 34.168 31.823 0.057 0.000 0.995 14 V HN 0.356 nan 8.190 nan 0.000 0.429 15 K N 4.506 125.000 120.400 0.157 0.000 2.507 15 K HA 0.606 4.924 4.320 -0.003 0.000 0.251 15 K C -1.339 175.212 176.600 -0.082 0.000 0.943 15 K CA -0.587 55.687 56.287 -0.022 0.000 0.794 15 K CB 2.578 34.922 32.500 -0.259 0.000 1.188 15 K HN 0.515 nan 8.250 nan 0.000 0.428 16 I N 3.354 123.881 120.570 -0.071 0.000 2.365 16 I HA 0.257 4.425 4.170 -0.003 0.000 0.291 16 I C -0.282 175.789 176.117 -0.077 0.000 1.004 16 I CA -0.908 60.350 61.300 -0.071 0.000 1.311 16 I CB 1.395 39.367 38.000 -0.047 0.000 1.401 16 I HN 0.165 nan 8.210 nan 0.000 0.491 17 V N 6.083 125.962 119.914 -0.057 0.000 2.656 17 V HA 0.392 4.510 4.120 -0.003 0.000 0.307 17 V C -0.325 175.805 176.094 0.060 0.000 1.051 17 V CA -0.743 61.544 62.300 -0.021 0.000 0.893 17 V CB 2.048 33.841 31.823 -0.050 0.000 0.999 17 V HN 0.698 nan 8.190 nan 0.000 0.426 18 E N 2.433 122.655 120.200 0.037 0.000 2.227 18 E HA 0.663 5.011 4.350 -0.003 0.000 0.268 18 E C -1.316 175.330 176.600 0.076 0.000 0.907 18 E CA -0.658 55.768 56.400 0.044 0.000 0.786 18 E CB 2.458 32.153 29.700 -0.010 0.000 1.191 18 E HN 0.678 nan 8.360 nan 0.000 0.411 19 D N 0.846 121.309 120.400 0.106 0.000 2.665 19 D HA 0.414 5.052 4.640 -0.003 0.000 0.287 19 D C -1.381 174.964 176.300 0.075 0.000 1.266 19 D CA -0.488 53.567 54.000 0.091 0.000 0.830 19 D CB 1.750 42.622 40.800 0.120 0.000 1.356 19 D HN 0.296 nan 8.370 nan 0.000 0.437 20 I N 1.984 122.584 120.570 0.050 0.000 2.389 20 I HA 0.383 4.552 4.170 -0.003 0.000 0.288 20 I C -0.677 175.461 176.117 0.035 0.000 0.999 20 I CA -0.518 60.802 61.300 0.033 0.000 1.129 20 I CB 1.438 39.445 38.000 0.012 0.000 1.288 20 I HN 0.100 nan 8.210 nan 0.000 0.444 21 L N 6.194 127.441 121.223 0.040 0.000 2.410 21 L HA 0.530 4.868 4.340 -0.003 0.000 0.270 21 L C 0.375 177.249 176.870 0.006 0.000 0.983 21 L CA -0.903 53.953 54.840 0.028 0.000 0.822 21 L CB 1.866 43.959 42.059 0.058 0.000 1.285 21 L HN 0.563 nan 8.230 nan 0.000 0.409 22 R N 1.842 122.336 120.500 -0.009 0.000 3.627 22 R HA -0.230 4.108 4.340 -0.003 0.000 0.281 22 R C 0.988 177.279 176.300 -0.015 0.000 1.140 22 R CA 0.663 56.751 56.100 -0.020 0.000 0.761 22 R CB -1.679 28.601 30.300 -0.034 0.000 1.181 22 R HN 1.180 nan 8.270 nan 0.000 0.472 23 G N -0.397 108.398 108.800 -0.008 0.000 2.168 23 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.263 23 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.263 23 G C -0.027 174.867 174.900 -0.009 0.000 0.977 23 G CA 0.930 46.025 45.100 -0.007 0.000 0.659 23 G HN 0.411 nan 8.290 nan 0.000 0.533 24 K N -0.101 120.294 120.400 -0.008 0.000 2.138 24 K HA 0.563 4.881 4.320 -0.003 0.000 0.263 24 K C -0.416 176.178 176.600 -0.011 0.000 0.965 24 K CA -0.930 55.348 56.287 -0.014 0.000 0.868 24 K CB 1.180 33.666 32.500 -0.022 0.000 1.083 24 K HN -0.027 nan 8.250 nan 0.000 0.443 25 K N 3.012 123.397 120.400 -0.025 0.000 2.250 25 K HA 0.286 4.604 4.320 -0.003 0.000 0.285 25 K C -0.597 175.961 176.600 -0.070 0.000 1.097 25 K CA 0.075 56.342 56.287 -0.032 0.000 0.913 25 K CB 0.117 32.598 32.500 -0.032 0.000 1.179 25 K HN 0.367 nan 8.250 nan 0.000 0.462 26 L N 1.480 122.653 121.223 -0.082 0.000 2.313 26 L HA 0.578 4.916 4.340 -0.003 0.000 0.268 26 L C -0.153 176.519 176.870 -0.331 0.000 1.010 26 L CA -1.087 53.606 54.840 -0.245 0.000 0.814 26 L CB 1.720 43.624 42.059 -0.259 0.000 1.304 26 L HN 0.385 nan 8.230 nan 0.000 0.441 27 K N 1.109 121.152 120.400 -0.594 0.000 2.468 27 K HA 0.645 4.963 4.320 -0.003 0.000 0.252 27 K C -1.993 174.211 176.600 -0.661 0.000 0.932 27 K CA -0.456 55.580 56.287 -0.419 0.000 0.794 27 K CB 1.658 34.021 32.500 -0.228 0.000 1.241 27 K HN 0.350 nan 8.250 nan 0.000 0.428 28 F N 2.266 122.175 119.950 -0.068 0.000 2.561 28 F HA 0.356 4.884 4.527 0.002 0.000 0.313 28 F C -0.109 175.557 175.800 -0.224 0.000 1.126 28 F CA -0.894 57.035 58.000 -0.118 0.000 0.918 28 F CB 1.935 40.854 39.000 -0.135 0.000 1.199 28 F HN 0.297 nan 8.300 nan 0.000 0.444 29 K N 2.296 122.691 120.400 -0.008 0.000 2.297 29 K HA 0.490 4.808 4.320 -0.003 0.000 0.286 29 K C -0.281 176.186 176.600 -0.222 0.000 1.053 29 K CA -0.128 56.116 56.287 -0.072 0.000 0.940 29 K CB 0.820 33.312 32.500 -0.013 0.000 1.019 29 K HN 0.844 nan 8.250 nan 0.000 0.475 30 T N 0.110 114.515 114.554 -0.249 0.000 2.926 30 T HA 0.411 4.759 4.350 -0.003 0.000 0.289 30 T C -0.963 173.786 174.700 0.082 0.000 1.054 30 T CA -0.930 60.996 62.100 -0.289 0.000 1.015 30 T CB 1.765 70.381 68.868 -0.419 0.000 1.167 30 T HN 0.602 nan 8.240 nan 0.000 0.526 31 D N -0.517 119.998 120.400 0.191 0.000 2.859 31 D HA 0.244 4.882 4.640 -0.003 0.000 0.223 31 D C 1.087 177.306 176.300 -0.135 0.000 1.218 31 D CA -0.362 53.682 54.000 0.073 0.000 0.850 31 D CB 2.538 43.358 40.800 0.032 0.000 1.656 31 D HN 0.614 nan 8.370 nan 0.000 0.484 32 S N 1.196 116.499 115.700 -0.662 0.000 2.500 32 S HA -0.004 4.465 4.470 -0.003 0.000 0.239 32 S C 1.505 175.945 174.600 -0.267 0.000 0.989 32 S CA 0.924 58.643 58.200 -0.802 0.000 0.951 32 S CB -0.091 62.577 63.200 -0.886 0.000 0.759 32 S HN 0.493 nan 8.310 nan 0.000 0.523 33 G N 0.307 109.022 108.800 -0.142 0.000 3.284 33 G HA2 0.497 4.455 3.960 -0.003 0.000 0.236 33 G HA3 0.497 4.455 3.960 -0.003 0.000 0.236 33 G C -0.170 174.744 174.900 0.022 0.000 1.158 33 G CA -0.167 44.904 45.100 -0.049 0.000 0.774 33 G HN 0.396 nan 8.290 nan 0.000 0.545 34 V N 0.211 120.165 119.914 0.066 0.000 2.962 34 V HA 0.451 4.570 4.120 -0.003 0.000 0.313 34 V C -0.506 175.716 176.094 0.213 0.000 1.099 34 V CA -1.403 60.988 62.300 0.152 0.000 0.971 34 V CB 2.114 34.057 31.823 0.199 0.000 1.028 34 V HN 0.203 nan 8.190 nan 0.000 0.430 35 F N 3.002 122.993 119.950 0.069 0.000 2.629 35 F HA 0.219 4.744 4.527 -0.003 0.000 0.369 35 F C 1.276 177.150 175.800 0.124 0.000 1.125 35 F CA 1.446 59.477 58.000 0.052 0.000 1.330 35 F CB 0.402 39.384 39.000 -0.030 0.000 1.071 35 F HN 0.758 nan 8.300 nan 0.000 0.595 36 S N 3.924 119.091 115.700 -0.888 0.000 3.783 36 S HA -0.297 4.172 4.470 -0.003 0.000 0.360 36 S C -0.463 174.104 174.600 -0.055 0.000 1.006 36 S CA 0.412 58.212 58.200 -0.667 0.000 1.115 36 S CB -2.078 60.598 63.200 -0.873 0.000 0.893 36 S HN 0.904 nan 8.310 nan 0.000 0.475 37 Y N 1.150 121.385 120.300 -0.107 0.000 2.632 37 Y HA 0.385 4.933 4.550 -0.003 0.000 0.329 37 Y C 1.361 177.212 175.900 -0.082 0.000 1.174 37 Y CA 0.940 59.005 58.100 -0.058 0.000 1.469 37 Y CB 0.206 38.642 38.460 -0.039 0.000 1.242 37 Y HN 0.837 nan 8.280 nan 0.000 0.540 38 G N 4.309 112.751 108.800 -0.596 0.000 2.179 38 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.260 38 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.260 38 G C -0.164 174.561 174.900 -0.292 0.000 0.977 38 G CA 0.470 45.216 45.100 -0.589 0.000 0.641 38 G HN 1.006 nan 8.290 nan 0.000 0.533 39 K N -1.824 118.461 120.400 -0.193 0.000 2.639 39 K HA 0.598 4.917 4.320 -0.003 0.000 0.279 39 K C -0.956 175.600 176.600 -0.075 0.000 0.976 39 K CA -1.047 55.169 56.287 -0.118 0.000 0.861 39 K CB 1.284 33.715 32.500 -0.115 0.000 1.436 39 K HN 0.330 nan 8.250 nan 0.000 0.400 40 V N 1.859 121.740 119.914 -0.055 0.000 2.488 40 V HA 0.035 4.153 4.120 -0.003 0.000 0.277 40 V C 0.057 176.084 176.094 -0.111 0.000 1.046 40 V CA -0.034 62.221 62.300 -0.075 0.000 0.986 40 V CB 0.831 32.612 31.823 -0.071 0.000 0.989 40 V HN 0.895 nan 8.190 nan 0.000 0.475 41 D N 4.266 124.575 120.400 -0.152 0.000 2.533 41 D HA -0.009 4.629 4.640 -0.003 0.000 0.236 41 D C 1.236 177.455 176.300 -0.135 0.000 1.137 41 D CA 0.295 54.216 54.000 -0.132 0.000 0.867 41 D CB 0.739 41.499 40.800 -0.067 0.000 1.170 41 D HN 0.512 nan 8.370 nan 0.000 0.474 42 K N 2.539 122.840 120.400 -0.165 0.000 2.063 42 K HA -0.122 4.197 4.320 -0.003 0.000 0.208 42 K C 2.026 178.314 176.600 -0.521 0.000 1.048 42 K CA 1.209 57.319 56.287 -0.295 0.000 0.928 42 K CB -0.187 32.145 32.500 -0.280 0.000 0.713 42 K HN 0.647 nan 8.250 nan 0.000 0.442 43 G N 0.742 109.142 108.800 -0.666 0.000 2.421 43 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.216 43 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.216 43 G C 1.501 176.273 174.900 -0.212 0.000 1.171 43 G CA 1.321 46.067 45.100 -0.590 0.000 0.775 43 G HN 0.221 nan 8.290 nan 0.000 0.543 44 T N 1.043 115.529 114.554 -0.114 0.000 2.746 44 T HA -0.090 4.258 4.350 -0.003 0.000 0.267 44 T C 2.343 176.980 174.700 -0.104 0.000 1.039 44 T CA 1.553 63.605 62.100 -0.079 0.000 1.142 44 T CB -0.176 68.651 68.868 -0.068 0.000 0.866 44 T HN 0.372 nan 8.240 nan 0.000 0.444 45 K N 0.714 121.039 120.400 -0.126 0.000 2.057 45 K HA 0.003 4.321 4.320 -0.003 0.000 0.207 45 K C 2.224 178.771 176.600 -0.088 0.000 1.049 45 K CA 1.191 57.419 56.287 -0.099 0.000 0.931 45 K CB -0.372 32.070 32.500 -0.097 0.000 0.714 45 K HN 0.334 nan 8.250 nan 0.000 0.440 46 I N 0.913 121.412 120.570 -0.118 0.000 2.179 46 I HA -0.264 3.905 4.170 -0.003 0.000 0.242 46 I C 2.380 178.482 176.117 -0.025 0.000 1.088 46 I CA 0.657 61.914 61.300 -0.071 0.000 1.357 46 I CB -0.225 37.717 38.000 -0.096 0.000 1.051 46 I HN 0.099 nan 8.210 nan 0.000 0.409 47 L N 0.631 121.838 121.223 -0.027 0.000 1.989 47 L HA -0.173 4.165 4.340 -0.003 0.000 0.211 47 L C 2.416 179.257 176.870 -0.049 0.000 1.071 47 L CA 1.858 56.703 54.840 0.008 0.000 0.749 47 L CB -0.548 41.518 42.059 0.011 0.000 0.890 47 L HN -0.023 nan 8.230 nan 0.000 0.431 48 V N -0.132 119.739 119.914 -0.071 0.000 2.407 48 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 48 V C 2.605 178.645 176.094 -0.089 0.000 1.055 48 V CA 1.743 63.987 62.300 -0.093 0.000 1.049 48 V CB -0.725 31.055 31.823 -0.071 0.000 0.662 48 V HN 0.477 nan 8.190 nan 0.000 0.455 49 E N 0.316 120.480 120.200 -0.059 0.000 2.208 49 E HA -0.121 4.228 4.350 -0.003 0.000 0.193 49 E C 1.755 178.330 176.600 -0.042 0.000 0.988 49 E CA 1.051 57.424 56.400 -0.044 0.000 0.828 49 E CB -0.274 29.411 29.700 -0.025 0.000 0.763 49 E HN 0.702 nan 8.360 nan 0.000 0.478 50 N N -0.205 118.476 118.700 -0.031 0.000 2.325 50 N HA -0.009 4.730 4.740 -0.003 0.000 0.182 50 N C 0.357 175.818 175.510 -0.081 0.000 1.088 50 N CA -0.040 53.019 53.050 0.016 0.000 0.879 50 N CB 0.960 39.517 38.487 0.117 0.000 0.983 50 N HN -0.110 nan 8.380 nan 0.000 0.471 51 V N 1.444 121.153 119.914 -0.341 0.000 2.740 51 V HA 0.134 4.252 4.120 -0.003 0.000 0.303 51 V C -0.301 175.410 176.094 -0.638 0.000 1.054 51 V CA -0.124 61.584 62.300 -0.986 0.000 1.106 51 V CB 0.826 32.081 31.823 -0.947 0.000 0.957 51 V HN -0.162 nan 8.190 nan 0.000 0.486 52 V N 7.395 126.892 119.914 -0.696 0.000 2.384 52 V HA 0.571 4.689 4.120 -0.003 0.000 0.287 52 V C -0.097 175.872 176.094 -0.208 0.000 1.020 52 V CA -0.078 62.092 62.300 -0.216 0.000 0.850 52 V CB 1.526 33.389 31.823 0.066 0.000 0.987 52 V HN 0.926 nan 8.190 nan 0.000 0.436 53 V N 1.454 121.282 119.914 -0.143 0.000 3.001 53 V HA 0.784 4.902 4.120 -0.003 0.000 0.314 53 V C -0.897 175.176 176.094 -0.035 0.000 1.099 53 V CA -0.851 61.391 62.300 -0.096 0.000 0.989 53 V CB 2.196 33.945 31.823 -0.124 0.000 1.040 53 V HN 0.785 nan 8.190 nan 0.000 0.434 54 D N 1.427 121.822 120.400 -0.008 0.000 2.198 54 D HA 0.412 5.050 4.640 -0.003 0.000 0.247 54 D C 1.154 177.460 176.300 0.010 0.000 1.010 54 D CA -0.637 53.368 54.000 0.009 0.000 0.880 54 D CB 1.926 42.741 40.800 0.026 0.000 1.209 54 D HN 0.744 nan 8.370 nan 0.000 0.451 55 K N 2.066 122.475 120.400 0.015 0.000 2.281 55 K HA -0.148 4.170 4.320 -0.003 0.000 0.203 55 K C -0.141 176.477 176.600 0.030 0.000 1.046 55 K CA 1.385 57.685 56.287 0.022 0.000 0.938 55 K CB 0.022 32.538 32.500 0.025 0.000 0.737 55 K HN 0.461 nan 8.250 nan 0.000 0.458 56 D N 1.438 121.856 120.400 0.029 0.000 2.340 56 D HA 0.066 4.704 4.640 -0.003 0.000 0.217 56 D C -0.570 175.753 176.300 0.038 0.000 1.081 56 D CA -0.050 53.969 54.000 0.032 0.000 0.842 56 D CB 0.183 41.000 40.800 0.028 0.000 0.934 56 D HN 0.184 nan 8.370 nan 0.000 0.511 57 D N 1.332 121.756 120.400 0.039 0.000 2.345 57 D HA 0.110 4.748 4.640 -0.003 0.000 0.247 57 D C 0.067 176.408 176.300 0.068 0.000 1.108 57 D CA 0.281 54.312 54.000 0.052 0.000 0.894 57 D CB 1.230 42.057 40.800 0.044 0.000 1.203 57 D HN -0.119 nan 8.370 nan 0.000 0.430 58 D N 1.661 122.118 120.400 0.095 0.000 2.280 58 D HA 0.326 4.964 4.640 -0.003 0.000 0.236 58 D C 0.293 176.740 176.300 0.244 0.000 1.082 58 D CA -0.330 53.753 54.000 0.139 0.000 0.834 58 D CB 1.337 42.185 40.800 0.080 0.000 1.100 58 D HN 0.345 nan 8.370 nan 0.000 0.486 59 I N -1.005 119.698 120.570 0.222 0.000 2.846 59 I HA 0.650 4.818 4.170 -0.003 0.000 0.307 59 I C -1.417 174.738 176.117 0.063 0.000 1.053 59 I CA -1.200 60.193 61.300 0.156 0.000 1.050 59 I CB 2.201 40.224 38.000 0.038 0.000 1.239 59 I HN 0.048 nan 8.210 nan 0.000 0.439 60 L N 3.549 124.679 121.223 -0.155 0.000 2.376 60 L HA 0.535 4.874 4.340 -0.003 0.000 0.275 60 L C -1.270 175.504 176.870 -0.161 0.000 0.987 60 L CA 0.045 54.680 54.840 -0.343 0.000 0.828 60 L CB 1.443 42.984 42.059 -0.863 0.000 1.249 60 L HN 0.714 nan 8.230 nan 0.000 0.409 61 D N 4.765 125.097 120.400 -0.112 0.000 2.443 61 D HA 0.245 4.883 4.640 -0.003 0.000 0.221 61 D C -1.071 175.172 176.300 -0.094 0.000 1.097 61 D CA -0.199 53.752 54.000 -0.082 0.000 0.865 61 D CB 0.795 41.559 40.800 -0.060 0.000 1.034 61 D HN 0.522 nan 8.370 nan 0.000 0.511 62 L N 3.742 124.903 121.223 -0.103 0.000 2.276 62 L HA 0.559 4.897 4.340 -0.003 0.000 0.286 62 L C 0.965 177.752 176.870 -0.138 0.000 1.061 62 L CA 0.549 55.304 54.840 -0.143 0.000 0.807 62 L CB 1.005 42.950 42.059 -0.189 0.000 1.177 62 L HN 0.637 nan 8.230 nan 0.000 0.429 63 G N 3.463 112.183 108.800 -0.133 0.000 2.368 63 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.290 63 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.290 63 G C 0.855 175.692 174.900 -0.105 0.000 1.098 63 G CA 0.266 45.292 45.100 -0.123 0.000 1.073 63 G HN 1.330 nan 8.290 nan 0.000 0.511 64 C N -0.557 118.696 119.300 -0.078 0.000 2.437 64 C HA 0.472 4.930 4.460 -0.003 0.000 0.283 64 C C 2.645 177.574 174.990 -0.102 0.000 1.424 64 C CA 0.640 59.611 59.018 -0.078 0.000 1.782 64 C CB -1.279 26.436 27.740 -0.041 0.000 1.833 64 C HN 2.519 nan 8.230 nan 0.000 0.532 65 G N 1.618 110.381 108.800 -0.062 0.000 2.596 65 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.295 65 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.295 65 G C 0.167 175.043 174.900 -0.039 0.000 1.240 65 G CA 1.143 46.207 45.100 -0.060 0.000 0.985 65 G HN 1.310 nan 8.290 nan 0.000 0.555 66 Y N 0.494 120.816 120.300 0.037 0.000 2.502 66 Y HA 0.434 4.981 4.550 -0.003 0.000 0.295 66 Y C 1.910 177.853 175.900 0.071 0.000 1.193 66 Y CA 0.082 58.211 58.100 0.049 0.000 1.295 66 Y CB -0.563 37.931 38.460 0.057 0.000 1.059 66 Y HN 2.091 nan 8.280 nan 0.000 0.514 67 G N -0.888 107.893 108.800 -0.031 0.000 2.163 67 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.213 67 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.213 67 G C 0.712 175.640 174.900 0.046 0.000 0.991 67 G CA 0.148 45.285 45.100 0.062 0.000 0.653 67 G HN 0.319 nan 8.290 nan 0.000 0.518 68 V N 0.907 120.675 119.914 -0.243 0.000 2.250 68 V HA -0.287 3.831 4.120 -0.003 0.000 0.250 68 V C 2.823 178.885 176.094 -0.052 0.000 1.060 68 V CA 2.654 64.784 62.300 -0.283 0.000 1.030 68 V CB -0.636 30.863 31.823 -0.539 0.000 0.643 68 V HN 0.585 nan 8.190 nan 0.000 0.445 69 I N 0.474 120.987 120.570 -0.095 0.000 2.142 69 I HA -0.157 4.011 4.170 -0.003 0.000 0.240 69 I C 2.650 178.747 176.117 -0.034 0.000 1.078 69 I CA 1.803 63.063 61.300 -0.066 0.000 1.343 69 I CB -1.065 36.884 38.000 -0.085 0.000 1.046 69 I HN 0.412 nan 8.210 nan 0.000 0.405 70 G N 1.094 109.884 108.800 -0.017 0.000 2.418 70 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.217 70 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.217 70 G C 1.723 176.631 174.900 0.014 0.000 1.158 70 G CA 0.658 45.756 45.100 -0.004 0.000 0.771 70 G HN 0.313 nan 8.290 nan 0.000 0.545 71 I N 1.270 121.886 120.570 0.076 0.000 2.252 71 I HA -0.131 4.037 4.170 -0.003 0.000 0.245 71 I C 3.212 179.353 176.117 0.040 0.000 1.102 71 I CA 0.916 62.269 61.300 0.088 0.000 1.385 71 I CB -0.129 38.011 38.000 0.235 0.000 1.064 71 I HN 0.243 nan 8.210 nan 0.000 0.414 72 A N 0.323 123.189 122.820 0.077 0.000 2.067 72 A HA -0.050 4.268 4.320 -0.003 0.000 0.219 72 A C 2.109 179.665 177.584 -0.046 0.000 1.158 72 A CA 1.267 53.323 52.037 0.032 0.000 0.661 72 A CB -0.415 18.615 19.000 0.049 0.000 0.801 72 A HN 0.458 nan 8.150 nan 0.000 0.452 73 L N -2.018 119.165 121.223 -0.066 0.000 2.638 73 L HA 0.202 4.540 4.340 -0.003 0.000 0.232 73 L C 2.630 179.423 176.870 -0.128 0.000 1.099 73 L CA 0.501 55.282 54.840 -0.099 0.000 0.883 73 L CB -0.154 41.844 42.059 -0.102 0.000 1.136 73 L HN 0.306 nan 8.230 nan 0.000 0.492 74 A N 1.332 124.063 122.820 -0.149 0.000 1.948 74 A HA -0.267 4.051 4.320 -0.003 0.000 0.220 74 A C 1.903 179.245 177.584 -0.403 0.000 1.177 74 A CA 2.224 54.135 52.037 -0.210 0.000 0.636 74 A CB -0.557 18.326 19.000 -0.196 0.000 0.815 74 A HN 0.626 nan 8.150 nan 0.000 0.449 75 D N -0.840 119.219 120.400 -0.569 0.000 2.363 75 D HA -0.080 4.559 4.640 -0.003 0.000 0.220 75 D C 1.018 177.198 176.300 -0.201 0.000 0.994 75 D CA 0.917 54.501 54.000 -0.694 0.000 0.890 75 D CB -0.295 40.160 40.800 -0.573 0.000 0.906 75 D HN 0.674 nan 8.370 nan 0.000 0.530 76 E N 0.374 120.489 120.200 -0.142 0.000 2.481 76 E HA 0.112 4.461 4.350 -0.003 0.000 0.198 76 E C 0.775 177.357 176.600 -0.029 0.000 1.027 76 E CA -0.152 56.210 56.400 -0.062 0.000 0.900 76 E CB 1.307 30.964 29.700 -0.072 0.000 0.993 76 E HN 0.277 nan 8.360 nan 0.000 0.482 77 V N -2.317 117.584 119.914 -0.021 0.000 3.145 77 V HA 0.346 4.464 4.120 -0.003 0.000 0.311 77 V C 0.782 176.907 176.094 0.051 0.000 1.238 77 V CA -0.919 61.388 62.300 0.011 0.000 1.066 77 V CB 1.926 33.749 31.823 -0.000 0.000 1.144 77 V HN -0.181 nan 8.190 nan 0.000 0.465 78 K N 0.382 120.816 120.400 0.056 0.000 2.098 78 K HA 0.237 4.556 4.320 -0.003 0.000 0.203 78 K C 0.657 177.307 176.600 0.083 0.000 1.051 78 K CA 1.284 57.612 56.287 0.069 0.000 0.957 78 K CB 0.130 32.661 32.500 0.052 0.000 0.738 78 K HN 1.097 nan 8.250 nan 0.000 0.447 79 S N -0.910 114.840 115.700 0.083 0.000 2.550 79 S HA 0.416 4.885 4.470 -0.003 0.000 0.270 79 S C -1.067 173.596 174.600 0.105 0.000 1.145 79 S CA -0.958 57.300 58.200 0.097 0.000 0.852 79 S CB 2.206 65.461 63.200 0.092 0.000 1.119 79 S HN -0.004 nan 8.310 nan 0.000 0.465 80 T N 2.259 116.875 114.554 0.103 0.000 2.881 80 T HA 0.740 5.088 4.350 -0.003 0.000 0.290 80 T C -0.614 174.149 174.700 0.105 0.000 1.000 80 T CA -0.435 61.718 62.100 0.089 0.000 0.978 80 T CB 1.878 70.773 68.868 0.046 0.000 0.997 80 T HN 0.759 nan 8.240 nan 0.000 0.443 84 D N 0.894 121.308 120.400 0.024 0.000 2.654 84 D HA 0.320 4.958 4.640 -0.003 0.000 0.231 84 D C 0.043 176.405 176.300 0.104 0.000 1.239 84 D CA -0.433 53.582 54.000 0.025 0.000 0.790 84 D CB 2.224 43.044 40.800 0.033 0.000 1.480 84 D HN 0.460 nan 8.370 nan 0.000 0.442 85 I N 1.414 122.023 120.570 0.065 0.000 3.226 85 I HA 0.005 4.173 4.170 -0.003 0.000 0.277 85 I C 0.494 176.753 176.117 0.238 0.000 1.243 85 I CA 0.157 61.530 61.300 0.121 0.000 1.459 85 I CB 0.158 38.161 38.000 0.004 0.000 1.093 85 I HN 0.155 nan 8.210 nan 0.000 0.453 86 N N 1.914 120.684 118.700 0.117 0.000 2.401 86 N HA 0.048 4.786 4.740 -0.003 0.000 0.255 86 N C 0.911 176.424 175.510 0.005 0.000 1.110 86 N CA 0.283 53.368 53.050 0.058 0.000 0.949 86 N CB 0.711 39.224 38.487 0.043 0.000 1.110 86 N HN 0.170 nan 8.380 nan 0.000 0.490 87 R N 2.306 122.750 120.500 -0.095 0.000 2.120 87 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 87 R C 1.366 177.622 176.300 -0.073 0.000 1.123 87 R CA 0.944 56.933 56.100 -0.186 0.000 0.975 87 R CB 0.056 30.208 30.300 -0.247 0.000 0.866 87 R HN 0.467 nan 8.270 nan 0.000 0.446 88 R N 1.080 121.562 120.500 -0.029 0.000 2.092 88 R HA -0.014 4.324 4.340 -0.003 0.000 0.231 88 R C 1.943 178.265 176.300 0.037 0.000 1.119 88 R CA 1.681 57.782 56.100 0.002 0.000 0.970 88 R CB -0.608 29.697 30.300 0.009 0.000 0.864 88 R HN 0.182 nan 8.270 nan 0.000 0.440 89 A N 0.968 123.818 122.820 0.049 0.000 1.877 89 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 89 A C 2.038 179.669 177.584 0.078 0.000 1.186 89 A CA 1.555 53.643 52.037 0.085 0.000 0.620 89 A CB -0.564 18.480 19.000 0.074 0.000 0.822 89 A HN 0.278 nan 8.150 nan 0.000 0.443 90 I N 0.158 120.756 120.570 0.047 0.000 2.151 90 I HA -0.255 3.913 4.170 -0.003 0.000 0.243 90 I C 2.377 178.522 176.117 0.046 0.000 1.080 90 I CA 2.044 63.370 61.300 0.043 0.000 1.339 90 I CB -1.226 36.780 38.000 0.010 0.000 1.039 90 I HN 0.447 nan 8.210 nan 0.000 0.409 91 K N 0.885 121.303 120.400 0.030 0.000 2.026 91 K HA -0.160 4.159 4.320 -0.003 0.000 0.208 91 K C 2.268 178.903 176.600 0.059 0.000 1.048 91 K CA 1.254 57.560 56.287 0.033 0.000 0.929 91 K CB -0.077 32.434 32.500 0.018 0.000 0.713 91 K HN 0.242 nan 8.250 nan 0.000 0.439 92 L N 0.254 121.526 121.223 0.082 0.000 2.046 92 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 92 L C 2.621 179.581 176.870 0.151 0.000 1.077 92 L CA 1.153 56.063 54.840 0.116 0.000 0.747 92 L CB -0.554 41.600 42.059 0.157 0.000 0.896 92 L HN 0.266 nan 8.230 nan 0.000 0.432 93 A N 0.267 123.179 122.820 0.153 0.000 1.902 93 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 93 A C 2.340 179.995 177.584 0.119 0.000 1.181 93 A CA 1.658 53.790 52.037 0.159 0.000 0.623 93 A CB -0.335 18.736 19.000 0.119 0.000 0.818 93 A HN 0.313 nan 8.150 nan 0.000 0.443 94 K N -0.262 120.191 120.400 0.088 0.000 2.057 94 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 94 K C 1.972 178.610 176.600 0.062 0.000 1.049 94 K CA 1.636 57.964 56.287 0.068 0.000 0.931 94 K CB -0.204 32.328 32.500 0.053 0.000 0.714 94 K HN 0.614 nan 8.250 nan 0.000 0.440 95 E N 0.608 120.845 120.200 0.062 0.000 2.110 95 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 95 E C 1.711 178.339 176.600 0.046 0.000 0.988 95 E CA 0.782 57.210 56.400 0.047 0.000 0.804 95 E CB -0.085 29.640 29.700 0.042 0.000 0.745 95 E HN 0.284 nan 8.360 nan 0.000 0.458 96 N N 0.892 119.640 118.700 0.081 0.000 2.309 96 N HA -0.072 4.667 4.740 -0.003 0.000 0.182 96 N C 1.813 177.344 175.510 0.034 0.000 1.018 96 N CA 0.623 53.717 53.050 0.074 0.000 0.876 96 N CB -0.071 38.552 38.487 0.226 0.000 0.972 96 N HN 0.213 nan 8.380 nan 0.000 0.434 97 I N 1.182 121.788 120.570 0.059 0.000 2.286 97 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 97 I C 1.989 178.122 176.117 0.027 0.000 1.115 97 I CA 1.149 62.478 61.300 0.049 0.000 1.392 97 I CB -0.023 38.016 38.000 0.065 0.000 1.065 97 I HN 0.085 nan 8.210 nan 0.000 0.418 98 K N 0.534 120.947 120.400 0.022 0.000 2.103 98 K HA -0.039 4.279 4.320 -0.003 0.000 0.204 98 K C 2.023 178.615 176.600 -0.013 0.000 1.052 98 K CA 1.030 57.324 56.287 0.010 0.000 0.945 98 K CB -0.083 32.424 32.500 0.012 0.000 0.722 98 K HN 0.305 nan 8.250 nan 0.000 0.443 99 L N 1.224 122.427 121.223 -0.033 0.000 2.265 99 L HA -0.130 4.208 4.340 -0.003 0.000 0.215 99 L C 1.158 177.971 176.870 -0.095 0.000 1.117 99 L CA 0.822 55.621 54.840 -0.068 0.000 0.782 99 L CB -0.288 41.713 42.059 -0.097 0.000 0.914 99 L HN 0.246 nan 8.230 nan 0.000 0.441 100 N N 0.142 118.787 118.700 -0.092 0.000 2.238 100 N HA 0.028 4.766 4.740 -0.003 0.000 0.222 100 N C -0.293 175.199 175.510 -0.030 0.000 1.133 100 N CA -0.009 52.982 53.050 -0.098 0.000 0.854 100 N CB 0.402 38.797 38.487 -0.153 0.000 1.041 100 N HN 0.166 nan 8.380 nan 0.000 0.510 101 N N 0.855 119.554 118.700 -0.002 0.000 2.725 101 N HA -0.176 4.562 4.740 -0.003 0.000 0.251 101 N C 0.078 175.653 175.510 0.107 0.000 1.031 101 N CA 0.436 53.509 53.050 0.037 0.000 0.720 101 N CB -1.498 37.007 38.487 0.029 0.000 0.930 101 N HN 0.423 nan 8.380 nan 0.000 0.543 102 L N -0.830 120.465 121.223 0.121 0.000 2.818 102 L HA 0.131 4.470 4.340 -0.003 0.000 0.243 102 L C 1.010 178.037 176.870 0.261 0.000 1.185 102 L CA -0.199 54.797 54.840 0.260 0.000 0.988 102 L CB 0.212 42.347 42.059 0.127 0.000 1.292 102 L HN -0.069 nan 8.230 nan 0.000 0.519 103 D N 0.361 120.837 120.400 0.126 0.000 2.309 103 D HA -0.137 4.502 4.640 -0.003 0.000 0.212 103 D C 1.300 177.611 176.300 0.019 0.000 0.968 103 D CA 0.868 54.909 54.000 0.069 0.000 0.882 103 D CB 0.114 40.933 40.800 0.032 0.000 0.918 103 D HN 0.202 nan 8.370 nan 0.000 0.503 104 N N -0.846 117.819 118.700 -0.059 0.000 2.383 104 N HA 0.051 4.789 4.740 -0.003 0.000 0.192 104 N C -0.834 174.403 175.510 -0.454 0.000 1.141 104 N CA 0.186 53.072 53.050 -0.272 0.000 0.851 104 N CB 0.212 38.459 38.487 -0.399 0.000 0.976 104 N HN 0.244 nan 8.380 nan 0.000 0.465 105 Y N -0.558 119.749 120.300 0.011 0.000 2.587 105 Y HA 0.285 4.831 4.550 -0.007 0.000 0.337 105 Y C 0.282 176.195 175.900 0.021 0.000 1.065 105 Y CA -1.497 56.612 58.100 0.015 0.000 1.126 105 Y CB 0.851 39.320 38.460 0.016 0.000 1.279 105 Y HN -0.184 nan 8.280 nan 0.000 0.489 106 D N 2.435 122.949 120.400 0.190 0.000 2.470 106 D HA 0.265 4.904 4.640 -0.003 0.000 0.226 106 D C -0.999 175.375 176.300 0.125 0.000 1.196 106 D CA 0.469 54.541 54.000 0.121 0.000 0.979 106 D CB -0.561 40.297 40.800 0.096 0.000 1.059 106 D HN 0.414 nan 8.370 nan 0.000 0.515 107 I N 3.597 124.235 120.570 0.115 0.000 2.533 107 I HA 0.453 4.622 4.170 -0.003 0.000 0.290 107 I C 0.014 176.182 176.117 0.086 0.000 1.056 107 I CA -1.050 60.309 61.300 0.099 0.000 1.057 107 I CB 2.026 40.085 38.000 0.099 0.000 1.240 107 I HN 0.186 nan 8.210 nan 0.000 0.423 108 R N 4.497 125.048 120.500 0.085 0.000 2.744 108 R HA 0.863 5.201 4.340 -0.003 0.000 0.279 108 R C -2.006 174.340 176.300 0.076 0.000 0.977 108 R CA -0.861 55.286 56.100 0.079 0.000 0.906 108 R CB 2.131 32.480 30.300 0.083 0.000 1.197 108 R HN 0.293 nan 8.270 nan 0.000 0.463 109 V N 2.503 122.460 119.914 0.071 0.000 2.409 109 V HA 0.477 4.595 4.120 -0.003 0.000 0.291 109 V C -0.576 175.564 176.094 0.076 0.000 1.020 109 V CA -0.751 61.590 62.300 0.069 0.000 0.848 109 V CB 1.671 33.534 31.823 0.066 0.000 0.990 109 V HN 0.590 nan 8.190 nan 0.000 0.430 110 V N 3.630 123.593 119.914 0.082 0.000 2.604 110 V HA 0.392 4.510 4.120 -0.003 0.000 0.305 110 V C -0.165 176.009 176.094 0.132 0.000 1.043 110 V CA -0.748 61.611 62.300 0.099 0.000 0.888 110 V CB 1.910 33.787 31.823 0.090 0.000 0.995 110 V HN 0.930 nan 8.190 nan 0.000 0.429 111 H N 2.808 121.893 119.070 0.025 0.000 2.767 111 H HA 0.514 5.068 4.556 -0.003 0.000 0.316 111 H C -0.422 174.914 175.328 0.013 0.000 1.059 111 H CA 0.279 56.336 56.048 0.014 0.000 1.461 111 H CB 0.925 30.695 29.762 0.015 0.000 1.475 111 H HN 0.672 nan 8.280 nan 0.000 0.531 112 S N 4.066 119.666 115.700 -0.166 0.000 2.543 112 S HA 0.032 4.500 4.470 -0.003 0.000 0.273 112 S C -1.548 172.933 174.600 -0.198 0.000 1.152 112 S CA -1.010 57.075 58.200 -0.192 0.000 0.910 112 S CB 1.581 64.745 63.200 -0.059 0.000 1.105 112 S HN 0.821 nan 8.310 nan 0.000 0.465 113 D N 5.069 125.356 120.400 -0.189 0.000 2.393 113 D HA 0.418 5.057 4.640 -0.003 0.000 0.232 113 D C 1.428 177.662 176.300 -0.111 0.000 1.192 113 D CA 0.135 54.052 54.000 -0.138 0.000 0.882 113 D CB -0.393 40.338 40.800 -0.114 0.000 1.038 113 D HN 0.700 nan 8.370 nan 0.000 0.499 114 L N 2.542 123.673 121.223 -0.153 0.000 5.891 114 L HA -0.434 3.904 4.340 -0.003 0.000 0.053 114 L C 0.853 177.572 176.870 -0.251 0.000 2.528 114 L CA 1.520 56.206 54.840 -0.255 0.000 1.612 114 L CB -1.041 40.899 42.059 -0.198 0.000 2.817 114 L HN 0.517 nan 8.230 nan 0.000 0.990 115 Y N -0.224 120.069 120.300 -0.011 0.000 2.466 115 Y HA 0.054 4.602 4.550 -0.003 0.000 0.272 115 Y C 2.112 178.018 175.900 0.011 0.000 1.169 115 Y CA 0.410 58.512 58.100 0.004 0.000 1.285 115 Y CB 0.049 38.526 38.460 0.029 0.000 1.078 115 Y HN 0.348 nan 8.280 nan 0.000 0.523 116 E N 0.568 120.839 120.200 0.118 0.000 2.169 116 E HA -0.283 4.065 4.350 -0.003 0.000 0.202 116 E C 1.229 177.864 176.600 0.057 0.000 1.016 116 E CA 1.603 58.044 56.400 0.068 0.000 0.817 116 E CB -0.137 29.570 29.700 0.010 0.000 0.736 116 E HN 0.300 nan 8.360 nan 0.000 0.462 117 N N -0.499 118.227 118.700 0.045 0.000 2.214 117 N HA -0.021 4.717 4.740 -0.003 0.000 0.214 117 N C 0.191 175.755 175.510 0.090 0.000 1.132 117 N CA 0.060 53.138 53.050 0.047 0.000 0.856 117 N CB 1.215 39.706 38.487 0.007 0.000 1.020 117 N HN 0.031 nan 8.380 nan 0.000 0.509 118 V N -2.937 117.060 119.914 0.138 0.000 3.070 118 V HA 0.424 4.543 4.120 -0.003 0.000 0.345 118 V C 0.519 176.772 176.094 0.265 0.000 1.403 118 V CA -0.330 62.095 62.300 0.207 0.000 1.155 118 V CB -0.071 31.881 31.823 0.215 0.000 1.140 118 V HN -0.032 nan 8.190 nan 0.000 0.505 119 K N 1.919 122.422 120.400 0.172 0.000 2.520 119 K HA 0.127 4.446 4.320 -0.003 0.000 0.205 119 K C 0.793 177.434 176.600 0.069 0.000 1.035 119 K CA 0.543 56.908 56.287 0.131 0.000 1.188 119 K CB 0.107 32.658 32.500 0.085 0.000 0.894 119 K HN 0.699 nan 8.250 nan 0.000 0.497 120 D N 1.143 121.584 120.400 0.069 0.000 2.340 120 D HA -0.073 4.565 4.640 -0.003 0.000 0.220 120 D C 0.355 176.634 176.300 -0.035 0.000 1.039 120 D CA 0.119 54.132 54.000 0.022 0.000 0.866 120 D CB 0.115 40.936 40.800 0.035 0.000 0.913 120 D HN 0.261 nan 8.370 nan 0.000 0.523 121 R N -1.676 118.764 120.500 -0.099 0.000 2.733 121 R HA 0.501 4.839 4.340 -0.003 0.000 0.272 121 R C -1.185 174.847 176.300 -0.446 0.000 1.029 121 R CA -1.040 54.904 56.100 -0.260 0.000 0.888 121 R CB 1.297 31.404 30.300 -0.321 0.000 1.251 121 R HN -0.290 nan 8.270 nan 0.000 0.464 122 K N 0.663 120.803 120.400 -0.433 0.000 2.123 122 K HA 0.425 4.743 4.320 -0.003 0.000 0.248 122 K C -1.150 175.106 176.600 -0.572 0.000 0.969 122 K CA -0.662 55.417 56.287 -0.347 0.000 0.882 122 K CB 1.091 33.512 32.500 -0.132 0.000 1.080 122 K HN 0.398 nan 8.250 nan 0.000 0.441 123 Y N -0.182 120.139 120.300 0.035 0.000 2.536 123 Y HA 0.237 4.785 4.550 -0.003 0.000 0.347 123 Y C 1.036 176.970 175.900 0.057 0.000 1.000 123 Y CA -0.911 57.218 58.100 0.049 0.000 1.051 123 Y CB 1.425 39.924 38.460 0.064 0.000 1.259 123 Y HN 0.553 nan 8.280 nan 0.000 0.468 124 N N 0.858 119.686 118.700 0.213 0.000 2.376 124 N HA 0.008 4.746 4.740 -0.003 0.000 0.177 124 N C -0.469 175.145 175.510 0.174 0.000 1.024 124 N CA 0.887 54.029 53.050 0.153 0.000 0.893 124 N CB 0.398 38.951 38.487 0.110 0.000 0.980 124 N HN 0.473 nan 8.380 nan 0.000 0.439 125 K N 0.750 121.264 120.400 0.190 0.000 2.501 125 K HA 0.457 4.775 4.320 -0.003 0.000 0.252 125 K C -1.004 175.675 176.600 0.131 0.000 0.934 125 K CA -0.377 56.010 56.287 0.166 0.000 0.797 125 K CB 2.664 35.212 32.500 0.078 0.000 1.270 125 K HN -0.110 nan 8.250 nan 0.000 0.431 126 I N 3.925 124.583 120.570 0.147 0.000 2.418 126 I HA 0.448 4.617 4.170 -0.003 0.000 0.287 126 I C -0.494 175.696 176.117 0.122 0.000 1.008 126 I CA -0.778 60.577 61.300 0.091 0.000 1.104 126 I CB 1.361 39.450 38.000 0.148 0.000 1.264 126 I HN 0.377 nan 8.210 nan 0.000 0.438 127 I N 5.114 125.712 120.570 0.047 0.000 2.466 127 I HA 0.533 4.701 4.170 -0.003 0.000 0.289 127 I C -0.299 175.826 176.117 0.014 0.000 1.026 127 I CA -0.376 60.952 61.300 0.048 0.000 1.078 127 I CB 2.276 40.246 38.000 -0.051 0.000 1.249 127 I HN 0.447 nan 8.210 nan 0.000 0.429 128 T N 3.554 118.130 114.554 0.036 0.000 2.942 128 T HA 0.310 4.658 4.350 -0.003 0.000 0.327 128 T C -1.567 173.127 174.700 -0.010 0.000 1.360 128 T CA -0.641 61.452 62.100 -0.012 0.000 1.055 128 T CB 1.580 70.431 68.868 -0.028 0.000 1.261 128 T HN 0.549 nan 8.240 nan 0.000 0.485 129 N N 4.529 123.196 118.700 -0.054 0.000 2.707 129 N HA 0.411 5.149 4.740 -0.003 0.000 0.235 129 N C -2.452 172.977 175.510 -0.133 0.000 1.028 129 N CA -1.773 51.239 53.050 -0.062 0.000 0.906 129 N CB 1.056 39.506 38.487 -0.062 0.000 1.131 129 N HN 0.456 nan 8.380 nan 0.000 0.509 130 P HA 0.272 nan 4.420 nan 0.000 0.271 130 P C -2.669 174.529 177.300 -0.169 0.000 1.218 130 P CA -0.898 62.127 63.100 -0.125 0.000 0.780 130 P CB 0.200 31.861 31.700 -0.066 0.000 0.901 131 P HA 0.216 nan 4.420 nan 0.000 0.271 131 P C 0.507 177.729 177.300 -0.130 0.000 1.216 131 P CA -0.049 62.933 63.100 -0.196 0.000 0.776 131 P CB 1.164 32.758 31.700 -0.177 0.000 0.881 132 I N 1.902 122.406 120.570 -0.110 0.000 2.947 132 I HA 0.064 4.232 4.170 -0.003 0.000 0.263 132 I C 2.531 178.605 176.117 -0.072 0.000 1.130 132 I CA 0.122 61.374 61.300 -0.079 0.000 1.448 132 I CB -0.322 37.644 38.000 -0.057 0.000 1.222 132 I HN 0.221 nan 8.210 nan 0.000 0.453 133 R N 1.341 121.803 120.500 -0.062 0.000 2.200 133 R HA -0.110 4.228 4.340 -0.003 0.000 0.234 133 R C 2.229 178.493 176.300 -0.060 0.000 1.127 133 R CA 1.254 57.323 56.100 -0.051 0.000 0.989 133 R CB -0.334 29.944 30.300 -0.035 0.000 0.869 133 R HN 0.370 nan 8.270 nan 0.000 0.459 134 A N 0.769 123.545 122.820 -0.073 0.000 2.178 134 A HA 0.107 4.425 4.320 -0.003 0.000 0.218 134 A C 0.958 178.490 177.584 -0.086 0.000 1.157 134 A CA 1.120 53.112 52.037 -0.076 0.000 0.689 134 A CB -0.320 18.629 19.000 -0.085 0.000 0.787 134 A HN 0.480 nan 8.150 nan 0.000 0.465 135 G N -1.722 107.020 108.800 -0.096 0.000 2.662 135 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.686 135 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.686 135 G C 0.205 175.001 174.900 -0.174 0.000 1.271 135 G CA -0.030 44.998 45.100 -0.119 0.000 0.816 135 G HN 0.183 nan 8.290 nan 0.000 0.608 136 K N 0.103 120.362 120.400 -0.235 0.000 2.283 136 K HA -0.058 4.260 4.320 -0.003 0.000 0.202 136 K C 2.222 178.454 176.600 -0.612 0.000 1.048 136 K CA 1.849 57.878 56.287 -0.430 0.000 0.948 136 K CB -0.002 32.212 32.500 -0.477 0.000 0.742 136 K HN 0.578 nan 8.250 nan 0.000 0.458 137 E N 0.250 120.228 120.200 -0.370 0.000 2.106 137 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 137 E C 1.868 178.363 176.600 -0.174 0.000 0.984 137 E CA 0.866 57.102 56.400 -0.273 0.000 0.806 137 E CB -0.059 29.553 29.700 -0.146 0.000 0.750 137 E HN -0.010 nan 8.360 nan 0.000 0.458 138 V N 0.845 120.671 119.914 -0.147 0.000 2.453 138 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 138 V C 2.164 178.217 176.094 -0.069 0.000 1.048 138 V CA 1.259 63.506 62.300 -0.089 0.000 1.049 138 V CB -0.430 31.338 31.823 -0.091 0.000 0.672 138 V HN 0.251 nan 8.190 nan 0.000 0.457 139 L N -0.758 120.399 121.223 -0.111 0.000 2.017 139 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 139 L C 2.700 179.621 176.870 0.086 0.000 1.073 139 L CA 1.600 56.422 54.840 -0.030 0.000 0.745 139 L CB -0.876 41.151 42.059 -0.053 0.000 0.894 139 L HN 0.384 nan 8.230 nan 0.000 0.432 140 H N -0.606 118.341 119.070 -0.204 0.000 2.421 140 H HA -0.146 4.409 4.556 -0.003 0.000 0.298 140 H C 2.268 177.621 175.328 0.042 0.000 1.087 140 H CA 1.191 57.039 56.048 -0.333 0.000 1.330 140 H CB -0.278 29.028 29.762 -0.759 0.000 1.388 140 H HN 0.233 nan 8.280 nan 0.000 0.526 141 R N 0.458 121.050 120.500 0.153 0.000 2.090 141 R HA -0.036 4.303 4.340 -0.003 0.000 0.228 141 R C 2.084 178.538 176.300 0.255 0.000 1.110 141 R CA 0.880 57.085 56.100 0.176 0.000 0.973 141 R CB -0.201 30.161 30.300 0.102 0.000 0.869 141 R HN 0.230 nan 8.270 nan 0.000 0.440 142 I N 0.582 121.279 120.570 0.213 0.000 2.286 142 I HA -0.301 3.867 4.170 -0.003 0.000 0.248 142 I C 1.946 178.300 176.117 0.394 0.000 1.115 142 I CA 1.300 62.766 61.300 0.275 0.000 1.392 142 I CB -0.120 37.941 38.000 0.102 0.000 1.065 142 I HN 0.207 nan 8.210 nan 0.000 0.418 143 I N 0.210 120.990 120.570 0.350 0.000 2.193 143 I HA -0.247 3.922 4.170 -0.003 0.000 0.240 143 I C 2.597 178.923 176.117 0.348 0.000 1.084 143 I CA 1.377 62.925 61.300 0.412 0.000 1.365 143 I CB -0.417 37.874 38.000 0.485 0.000 1.064 143 I HN 0.157 nan 8.210 nan 0.000 0.410 144 E N 0.951 121.328 120.200 0.295 0.000 2.077 144 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 144 E C 2.043 178.666 176.600 0.038 0.000 0.989 144 E CA 1.250 57.719 56.400 0.115 0.000 0.800 144 E CB 0.080 29.875 29.700 0.158 0.000 0.746 144 E HN 0.479 nan 8.360 nan 0.000 0.452 145 E N -0.577 119.682 120.200 0.097 0.000 2.208 145 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 145 E C 2.035 178.470 176.600 -0.275 0.000 0.988 145 E CA 0.614 56.989 56.400 -0.043 0.000 0.828 145 E CB -0.063 29.684 29.700 0.078 0.000 0.763 145 E HN 0.356 nan 8.360 nan 0.000 0.478 146 G N 2.153 110.877 108.800 -0.127 0.000 2.440 146 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.218 146 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.218 146 G C 1.547 176.461 174.900 0.023 0.000 1.154 146 G CA 0.818 45.846 45.100 -0.119 0.000 0.767 146 G HN 0.143 nan 8.290 nan 0.000 0.552 147 K N 0.571 120.995 120.400 0.041 0.000 2.103 147 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 147 K C 2.332 178.878 176.600 -0.091 0.000 1.048 147 K CA 1.465 57.690 56.287 -0.104 0.000 0.930 147 K CB -0.152 31.964 32.500 -0.640 0.000 0.716 147 K HN 0.427 nan 8.250 nan 0.000 0.444 148 E N 0.192 120.320 120.200 -0.119 0.000 2.268 148 E HA -0.142 4.207 4.350 -0.003 0.000 0.195 148 E C 1.546 178.106 176.600 -0.066 0.000 0.995 148 E CA 0.722 57.065 56.400 -0.096 0.000 0.836 148 E CB 0.086 29.725 29.700 -0.101 0.000 0.763 148 E HN 0.366 nan 8.360 nan 0.000 0.491 149 L N 0.747 121.927 121.223 -0.072 0.000 2.607 149 L HA 0.194 4.532 4.340 -0.003 0.000 0.228 149 L C 0.535 177.469 176.870 0.106 0.000 1.123 149 L CA -0.189 54.656 54.840 0.008 0.000 0.890 149 L CB 0.190 42.242 42.059 -0.012 0.000 1.103 149 L HN 0.009 nan 8.230 nan 0.000 0.468 150 L N 0.460 121.742 121.223 0.098 0.000 2.334 150 L HA 0.273 4.611 4.340 -0.003 0.000 0.277 150 L C 0.386 177.308 176.870 0.088 0.000 1.075 150 L CA -0.334 54.590 54.840 0.140 0.000 0.804 150 L CB 1.134 43.309 42.059 0.194 0.000 1.174 150 L HN 0.029 nan 8.230 nan 0.000 0.438 151 K N 1.101 121.551 120.400 0.083 0.000 2.138 151 K HA 0.138 4.456 4.320 -0.003 0.000 0.251 151 K C -0.688 175.948 176.600 0.060 0.000 1.015 151 K CA -0.858 55.458 56.287 0.048 0.000 0.917 151 K CB 0.450 32.973 32.500 0.039 0.000 1.021 151 K HN 0.450 nan 8.250 nan 0.000 0.485 152 D N 2.163 122.588 120.400 0.041 0.000 2.525 152 D HA -0.076 4.563 4.640 -0.003 0.000 0.235 152 D C 0.396 176.730 176.300 0.055 0.000 1.137 152 D CA 0.722 54.748 54.000 0.044 0.000 0.868 152 D CB 0.253 41.069 40.800 0.027 0.000 1.180 152 D HN 0.498 nan 8.370 nan 0.000 0.465 153 N N -0.178 118.560 118.700 0.064 0.000 2.863 153 N HA -0.138 4.600 4.740 -0.003 0.000 0.245 153 N C 0.609 176.169 175.510 0.083 0.000 1.001 153 N CA 1.227 54.316 53.050 0.065 0.000 0.901 153 N CB -1.400 37.118 38.487 0.051 0.000 1.124 153 N HN 0.585 nan 8.380 nan 0.000 0.582 154 G N -0.106 108.755 108.800 0.102 0.000 2.634 154 G HA2 0.434 4.392 3.960 -0.003 0.000 0.255 154 G HA3 0.434 4.392 3.960 -0.003 0.000 0.255 154 G C -0.150 174.822 174.900 0.119 0.000 1.205 154 G CA -0.123 45.053 45.100 0.126 0.000 0.884 154 G HN 0.282 nan 8.290 nan 0.000 0.549 155 E N -0.976 119.309 120.200 0.141 0.000 2.340 155 E HA 0.446 4.794 4.350 -0.003 0.000 0.273 155 E C -1.146 175.526 176.600 0.120 0.000 0.891 155 E CA -0.714 55.727 56.400 0.068 0.000 0.757 155 E CB 3.021 32.809 29.700 0.147 0.000 1.231 155 E HN 0.396 nan 8.360 nan 0.000 0.439 156 I N 1.423 121.932 120.570 -0.102 0.000 2.433 156 I HA 0.447 4.616 4.170 -0.003 0.000 0.292 156 I C -1.643 174.440 176.117 -0.056 0.000 1.001 156 I CA -0.675 60.628 61.300 0.005 0.000 1.119 156 I CB 0.844 38.801 38.000 -0.073 0.000 1.289 156 I HN 0.522 nan 8.210 nan 0.000 0.438 157 W N 7.175 128.434 121.300 -0.068 0.000 2.600 157 W HA 0.619 5.279 4.660 -0.000 0.000 0.325 157 W C -0.846 175.653 176.519 -0.034 0.000 1.034 157 W CA -0.602 56.711 57.345 -0.054 0.000 1.226 157 W CB 1.930 31.366 29.460 -0.040 0.000 1.379 157 W HN 0.312 nan 8.180 nan 0.000 0.466 158 V N 1.488 121.497 119.914 0.159 0.000 2.962 158 V HA 0.842 4.961 4.120 -0.003 0.000 0.313 158 V C -1.604 174.555 176.094 0.108 0.000 1.099 158 V CA -1.145 61.220 62.300 0.108 0.000 0.971 158 V CB 1.507 33.367 31.823 0.063 0.000 1.028 158 V HN 0.312 nan 8.190 nan 0.000 0.430 159 V N 5.183 125.154 119.914 0.095 0.000 2.555 159 V HA 0.828 4.947 4.120 -0.003 0.000 0.302 159 V C -0.746 175.416 176.094 0.113 0.000 1.038 159 V CA -0.529 61.840 62.300 0.116 0.000 0.887 159 V CB 1.358 33.249 31.823 0.113 0.000 0.991 159 V HN 1.081 nan 8.190 nan 0.000 0.434 160 I N 4.417 125.062 120.570 0.125 0.000 2.775 160 I HA 0.443 4.611 4.170 -0.003 0.000 0.295 160 I C -0.519 175.628 176.117 0.050 0.000 1.287 160 I CA -0.546 60.804 61.300 0.082 0.000 1.029 160 I CB 2.359 40.383 38.000 0.040 0.000 1.282 160 I HN 0.681 nan 8.210 nan 0.000 0.426 161 Q N 4.782 124.559 119.800 -0.038 0.000 2.271 161 Q HA 0.194 4.532 4.340 -0.003 0.000 0.273 161 Q C 0.207 176.130 176.000 -0.127 0.000 1.051 161 Q CA -0.003 55.671 55.803 -0.216 0.000 0.901 161 Q CB 0.694 29.240 28.738 -0.320 0.000 1.174 161 Q HN 0.660 nan 8.270 nan 0.000 0.385 162 T N 2.581 117.059 114.554 -0.127 0.000 2.484 162 T HA -0.197 4.152 4.350 -0.003 0.000 0.407 162 T C 0.658 175.326 174.700 -0.053 0.000 1.049 162 T CA 0.415 62.474 62.100 -0.069 0.000 1.080 162 T CB 0.147 68.976 68.868 -0.065 0.000 1.041 162 T HN 0.766 nan 8.240 nan 0.000 0.546 163 K N -1.148 119.231 120.400 -0.034 0.000 2.768 163 K HA -0.208 4.110 4.320 -0.003 0.000 0.347 163 K C 1.642 178.233 176.600 -0.015 0.000 1.714 163 K CA 0.974 57.246 56.287 -0.024 0.000 0.617 163 K CB -1.155 31.327 32.500 -0.031 0.000 0.986 163 K HN 0.582 nan 8.250 nan 0.000 0.668 164 Q N 0.243 120.035 119.800 -0.013 0.000 2.291 164 Q HA -0.021 4.317 4.340 -0.003 0.000 0.205 164 Q C 2.000 178.000 176.000 0.000 0.000 0.970 164 Q CA 1.953 57.754 55.803 -0.004 0.000 0.876 164 Q CB -0.209 28.526 28.738 -0.004 0.000 0.935 164 Q HN 0.675 nan 8.270 nan 0.000 0.455 165 G N 1.000 109.795 108.800 -0.009 0.000 2.414 165 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.215 165 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.215 165 G C 1.559 176.464 174.900 0.009 0.000 1.188 165 G CA 1.047 46.144 45.100 -0.005 0.000 0.783 165 G HN 0.454 nan 8.290 nan 0.000 0.537 166 A N 0.713 123.534 122.820 0.002 0.000 1.930 166 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 166 A C 2.300 179.896 177.584 0.019 0.000 1.175 166 A CA 1.897 53.941 52.037 0.012 0.000 0.627 166 A CB -0.293 18.710 19.000 0.005 0.000 0.815 166 A HN 0.386 nan 8.150 nan 0.000 0.443 167 K N -0.467 119.942 120.400 0.014 0.000 2.057 167 K HA -0.096 4.223 4.320 -0.003 0.000 0.206 167 K C 2.435 179.056 176.600 0.034 0.000 1.050 167 K CA 1.359 57.657 56.287 0.018 0.000 0.935 167 K CB -0.234 32.272 32.500 0.011 0.000 0.715 167 K HN 0.440 nan 8.250 nan 0.000 0.439 168 S N 1.148 116.875 115.700 0.044 0.000 2.368 168 S HA -0.123 4.346 4.470 -0.003 0.000 0.225 168 S C 1.939 176.604 174.600 0.109 0.000 1.030 168 S CA 0.880 59.124 58.200 0.072 0.000 0.999 168 S CB -0.151 63.091 63.200 0.070 0.000 0.844 168 S HN 0.222 nan 8.310 nan 0.000 0.459 169 L N 1.795 123.079 121.223 0.102 0.000 2.056 169 L HA 0.217 4.555 4.340 -0.003 0.000 0.207 169 L C 2.514 179.451 176.870 0.112 0.000 1.078 169 L CA 1.945 56.865 54.840 0.133 0.000 0.749 169 L CB -1.247 40.873 42.059 0.102 0.000 0.901 169 L HN 0.327 nan 8.230 nan 0.000 0.433 170 A N -0.454 122.402 122.820 0.060 0.000 1.908 170 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 170 A C 2.313 179.916 177.584 0.032 0.000 1.181 170 A CA 2.044 54.097 52.037 0.027 0.000 0.627 170 A CB -0.530 18.472 19.000 0.003 0.000 0.818 170 A HN 0.513 nan 8.150 nan 0.000 0.445 171 K N -1.875 118.552 120.400 0.046 0.000 2.063 171 K HA -0.121 4.198 4.320 -0.003 0.000 0.208 171 K C 1.046 177.665 176.600 0.032 0.000 1.048 171 K CA 1.141 57.449 56.287 0.035 0.000 0.928 171 K CB -0.327 32.201 32.500 0.047 0.000 0.713 171 K HN 0.566 nan 8.250 nan 0.000 0.442 175 D N 1.245 121.561 120.400 -0.140 0.000 2.104 175 D HA -0.123 4.515 4.640 -0.003 0.000 0.194 175 D C 1.787 177.934 176.300 -0.254 0.000 0.994 175 D CA 1.658 55.531 54.000 -0.212 0.000 0.830 175 D CB 0.038 40.640 40.800 -0.330 0.000 0.959 175 D HN 0.089 nan 8.370 nan 0.000 0.452 176 V N -0.012 119.698 119.914 -0.340 0.000 2.323 176 V HA -0.161 3.957 4.120 -0.003 0.000 0.244 176 V C 1.997 177.897 176.094 -0.325 0.000 1.041 176 V CA 1.280 63.364 62.300 -0.360 0.000 1.025 176 V CB -0.397 31.183 31.823 -0.404 0.000 0.656 176 V HN 0.064 nan 8.190 nan 0.000 0.451 177 F N 0.143 120.005 119.950 -0.148 0.000 2.619 177 F HA 0.412 4.937 4.527 -0.003 0.000 0.293 177 F C 1.938 177.687 175.800 -0.085 0.000 1.119 177 F CA 0.871 58.812 58.000 -0.098 0.000 1.445 177 F CB 0.008 38.958 39.000 -0.084 0.000 1.119 177 F HN 0.275 nan 8.300 nan 0.000 0.573 178 G N 1.047 109.884 108.800 0.062 0.000 2.157 178 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.248 178 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.248 178 G C -0.231 174.683 174.900 0.025 0.000 0.979 178 G CA 0.172 45.282 45.100 0.017 0.000 0.650 178 G HN 0.523 nan 8.290 nan 0.000 0.529 179 N N -2.041 116.685 118.700 0.043 0.000 3.171 179 N HA 0.564 5.302 4.740 -0.003 0.000 0.239 179 N C -1.758 173.724 175.510 -0.047 0.000 1.275 179 N CA -0.062 52.984 53.050 -0.007 0.000 0.920 179 N CB 2.200 40.678 38.487 -0.016 0.000 1.554 179 N HN 0.928 nan 8.380 nan 0.000 0.504 180 V N -0.505 119.361 119.914 -0.080 0.000 3.147 180 V HA 0.621 4.739 4.120 -0.003 0.000 0.299 180 V C -1.643 174.376 176.094 -0.126 0.000 1.302 180 V CA -0.410 61.815 62.300 -0.125 0.000 1.015 180 V CB 2.215 33.985 31.823 -0.089 0.000 1.086 180 V HN 0.938 nan 8.190 nan 0.000 0.437 181 E N 2.127 122.224 120.200 -0.172 0.000 2.308 181 E HA 0.535 4.883 4.350 -0.003 0.000 0.275 181 E C -1.481 175.025 176.600 -0.158 0.000 0.890 181 E CA -0.541 55.767 56.400 -0.153 0.000 0.754 181 E CB 2.418 32.008 29.700 -0.183 0.000 1.207 181 E HN 0.672 nan 8.360 nan 0.000 0.426 182 T N 3.216 117.711 114.554 -0.099 0.000 2.727 182 T HA 0.158 4.506 4.350 -0.003 0.000 0.298 182 T C 0.969 175.632 174.700 -0.063 0.000 0.942 182 T CA -0.400 61.658 62.100 -0.071 0.000 0.997 182 T CB 1.177 70.025 68.868 -0.033 0.000 0.917 182 T HN 0.332 nan 8.240 nan 0.000 0.487 183 V N 2.668 122.542 119.914 -0.067 0.000 2.535 183 V HA 0.127 4.246 4.120 -0.003 0.000 0.246 183 V C 1.343 177.463 176.094 0.043 0.000 1.045 183 V CA 0.942 63.233 62.300 -0.015 0.000 1.058 183 V CB 0.105 31.940 31.823 0.022 0.000 0.689 183 V HN 0.897 nan 8.190 nan 0.000 0.461 184 T N -0.619 113.967 114.554 0.053 0.000 2.886 184 T HA 0.601 4.949 4.350 -0.003 0.000 0.330 184 T C -1.910 172.828 174.700 0.063 0.000 1.488 184 T CA -0.347 61.790 62.100 0.062 0.000 1.054 184 T CB 1.554 70.471 68.868 0.082 0.000 1.348 184 T HN 0.033 nan 8.240 nan 0.000 0.489 185 I N 3.325 123.931 120.570 0.060 0.000 2.500 185 I HA 0.536 4.704 4.170 -0.003 0.000 0.286 185 I C -0.667 175.495 176.117 0.076 0.000 1.063 185 I CA -0.794 60.546 61.300 0.067 0.000 1.062 185 I CB 2.050 40.075 38.000 0.042 0.000 1.223 185 I HN 0.436 nan 8.210 nan 0.000 0.435 186 K N 4.183 124.651 120.400 0.113 0.000 2.535 186 K HA 0.526 4.845 4.320 -0.003 0.000 0.250 186 K C 0.358 177.068 176.600 0.184 0.000 0.948 186 K CA -0.357 55.998 56.287 0.113 0.000 0.796 186 K CB 1.968 34.520 32.500 0.086 0.000 1.216 186 K HN 0.770 nan 8.250 nan 0.000 0.432 187 G N 2.639 111.522 108.800 0.140 0.000 2.390 187 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.299 187 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.299 187 G C 0.779 175.785 174.900 0.176 0.000 1.002 187 G CA 0.923 46.124 45.100 0.168 0.000 0.979 187 G HN 1.512 nan 8.290 nan 0.000 0.513 188 G N -2.571 106.262 108.800 0.055 0.000 2.179 188 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.260 188 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.260 188 G C 0.215 174.956 174.900 -0.264 0.000 0.977 188 G CA 0.838 45.868 45.100 -0.116 0.000 0.641 188 G HN 1.325 nan 8.290 nan 0.000 0.533 189 Y N 0.227 120.538 120.300 0.019 0.000 2.409 189 Y HA 0.759 5.308 4.550 -0.002 0.000 0.339 189 Y C 0.897 176.810 175.900 0.022 0.000 1.033 189 Y CA -0.962 57.151 58.100 0.022 0.000 1.094 189 Y CB 1.346 39.822 38.460 0.028 0.000 1.210 189 Y HN 0.081 nan 8.280 nan 0.000 0.456 190 R N 1.564 122.158 120.500 0.158 0.000 2.562 190 R HA 0.682 5.021 4.340 -0.003 0.000 0.298 190 R C -1.591 174.774 176.300 0.108 0.000 0.961 190 R CA -1.105 55.057 56.100 0.102 0.000 0.881 190 R CB 2.295 32.623 30.300 0.048 0.000 1.159 190 R HN 0.388 nan 8.270 nan 0.000 0.450 191 V N 5.258 125.229 119.914 0.094 0.000 2.347 191 V HA 0.359 4.477 4.120 -0.003 0.000 0.280 191 V C -0.103 176.000 176.094 0.016 0.000 1.021 191 V CA -0.560 61.803 62.300 0.105 0.000 0.847 191 V CB 1.288 33.219 31.823 0.180 0.000 0.990 191 V HN 0.523 nan 8.190 nan 0.000 0.444 192 L N 5.194 126.402 121.223 -0.025 0.000 2.325 192 L HA 0.680 5.018 4.340 -0.003 0.000 0.278 192 L C -0.155 176.533 176.870 -0.303 0.000 1.023 192 L CA -0.534 54.225 54.840 -0.134 0.000 0.811 192 L CB 1.792 43.803 42.059 -0.078 0.000 1.249 192 L HN 0.527 nan 8.230 nan 0.000 0.431 193 K N 1.686 121.798 120.400 -0.480 0.000 2.482 193 K HA 0.605 4.923 4.320 -0.003 0.000 0.251 193 K C -1.492 174.769 176.600 -0.565 0.000 0.936 193 K CA -0.325 55.493 56.287 -0.782 0.000 0.791 193 K CB 2.114 33.800 32.500 -1.356 0.000 1.213 193 K HN 0.597 nan 8.250 nan 0.000 0.428 194 S N 2.653 117.990 115.700 -0.605 0.000 2.526 194 S HA 0.464 4.933 4.470 -0.003 0.000 0.293 194 S C -1.316 172.930 174.600 -0.590 0.000 1.092 194 S CA -0.876 56.957 58.200 -0.611 0.000 0.980 194 S CB 1.558 64.211 63.200 -0.911 0.000 1.048 194 S HN 0.447 nan 8.310 nan 0.000 0.483 195 K N 1.776 121.996 120.400 -0.300 0.000 2.164 195 K HA 0.331 4.650 4.320 -0.003 0.000 0.258 195 K C -0.489 176.197 176.600 0.144 0.000 0.951 195 K CA -0.701 55.531 56.287 -0.091 0.000 0.844 195 K CB 1.879 34.356 32.500 -0.038 0.000 1.099 195 K HN 0.447 nan 8.250 nan 0.000 0.435 196 K N 4.035 124.571 120.400 0.227 0.000 2.312 196 K HA 0.221 4.539 4.320 -0.003 0.000 0.287 196 K C -0.842 175.839 176.600 0.136 0.000 1.062 196 K CA -0.155 56.305 56.287 0.289 0.000 0.934 196 K CB 0.072 32.716 32.500 0.240 0.000 1.027 196 K HN 0.454 nan 8.250 nan 0.000 0.478 197 L N 0.000 121.285 121.223 0.103 0.000 2.949 197 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 197 L CA 0.000 54.870 54.840 0.051 0.000 0.813 197 L CB 0.000 42.086 42.059 0.045 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502